Ligand profile

1SH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00956 — 3-demethylubiquinone-9 3-methyltransferase

Via homolog PDB 4kri UniProt U5HK48 Formula C₃H₁₀NO₄P
Mol. weight 155.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1SH
PDB
4kri
UniProt (similar protein)
U5HK48
Target protein
KP13_00956

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 155.09 Da
LogP (Crippen) -0.68
H-bond donors 3
H-bond acceptors 3
TPSA 78.79 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₃H₁₀NO₄P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 78.8
  • −1 ≤ LogP ≤ 5 -0.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 155.1
  • LogP ≤ 5 -0.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNCCOP(=O)(O)O
InChI 
InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
InChIKey 
HZDCAHRLLXEQFY-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF08241

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00956.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 10

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)